3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one

C12H11N3O3 — CID 164617915

IUPAC3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CCn1ccnc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O3/c16-12(5-7-14-8-6-13-9-14)10-1-3-11(4-2-10)15(17)18/h1-4,6,8-9H,5,7H2
InChIKeyYMWXOMKYVBEREM-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.06
Rot. Bonds5

About 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one

3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one (PubChem CID 164617915) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one
PubChem CID164617915
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CCn1ccnc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O3/c16-12(5-7-14-8-6-13-9-14)10-1-3-11(4-2-10)15(17)18/h1-4,6,8-9H,5,7H2
InChIKeyYMWXOMKYVBEREM-UHFFFAOYSA-N
XLogP2.06
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-(1H-Imidazol-1-yl)phenyl)ethanone
CID 82316
1-(4-nitrophenethyl)-1H-imidazole
CID 3317166
1-(4-Nitrobenzyl)-1H-imidazole
CID 585819
CK 2289
CID 127769
4-(1H-imidazol-1-yl)benzaldehyde
CID 736530
(4-aminophenyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 4961864
2-Imidazol-1-yl-1-(4-nitrophenyl)ethanone
CID 53600
2-(2-methyl-4-nitro-1H-imidazol-1-yl)-1-(4-methylphenyl)ethan-1-one
CID 2809581
(2-((1-isopropylpiperidin-4-yl)methoxy)-1-methyl-1H-imidazol-5-yl)(4-nitrophenyl)methanone
CID 10200160
N-(4-(2-(1H-Imidazol-1-yl)acetyl)phenyl)methanesulfonamide
CID 3059770
1-(4-Aminophenyl)-2-(1h-imidazol-1-yl)ethanone
CID 53602
4-(1H-imidazol-1-yl)benzamide
CID 2768493

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one (CID 164617915) is 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one is O=C(CCn1ccnc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one?
The InChIKey is YMWXOMKYVBEREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-12(5-7-14-8-6-13-9-14)10-1-3-11(4-2-10)15(17)18/h1-4,6,8-9H,5,7H2.
What are the key properties of 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one?
3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one has a molecular weight of 245.24 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 164617915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).